4,6-dimethyl-N-[2-(2-methylpropanesulfonyl)ethyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 781300
• 分子式: C14H22N2O4S
• 平均质量: 314.40048
• 单一同位素质量: 314.13002819
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCCS(=O)(=O)CC(C)C
• Canonical SMILES: CC(CS(=O)(=O)CCNC(=O)c1c(C)cc([nH]c1=O)C)C
• InChI: InChI=1S/C14H22N2O4S/c1-9(2)8-21(19,20)6-5-15-13(17)12-10(3)7-11(4)16-14(12)18/h7,9H,5-6,8H2,1-4H3,(H,15,17)(H,16,18)
• InChIKey: BGNJCHNQEJSWNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-N-[2-(2-methylpropanesulfonyl)ethyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 4,6-dimethyl-N-[2-(2-methylpropanesulfonyl)ethyl]-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-[2-(isobutylsulfonyl)ethyl]-4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.034889
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4575439
• LogD (pH = 7.4): -0.45763183
• Log P: -0.45754266
• 摩尔折射率: 82.6682 cm^3
• 极化性: 31.95008 Å^3
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.04
• LOG S: -2.77
• 极化表面积: 96.1 Å^2
• 可自由旋转的化学键: 6